tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate

C12H22ClNO3 — CID 104700825

IUPACtert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
SMILESCC(C)N(CCC(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO3/c1-9(2)14(7-6-10(15)8-13)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyOSIDLKXOBDOQRK-UHFFFAOYSA-N
MW263.76 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate

tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate (PubChem CID 104700825) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
PubChem CID104700825
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Nametert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
SMILESCC(C)N(CCC(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO3/c1-9(2)14(7-6-10(15)8-13)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyOSIDLKXOBDOQRK-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate (CID 104700825) is tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate is CC(C)N(CCC(=O)CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
The InChIKey is OSIDLKXOBDOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3/c1-9(2)14(7-6-10(15)8-13)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate has a molecular weight of 263.76 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 104700825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).